2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one

C22H26ClN3O2 — CID 7416511

IUPAC2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one
SMILESCOc1ccccc1CNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-28-19-5-3-2-4-17(19)12-24-18-13-25-26(21(27)20(18)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16,24H,6-12H2,1H3
InChIKeyLUBAPLBZLPUZTA-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.44
Rot. Bonds5

About 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one (PubChem CID 7416511) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one
PubChem CID7416511
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one
SMILESCOc1ccccc1CNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-28-19-5-3-2-4-17(19)12-24-18-13-25-26(21(27)20(18)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16,24H,6-12H2,1H3
InChIKeyLUBAPLBZLPUZTA-UHFFFAOYSA-N
XLogP4.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one (CID 7416511) is 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one is COc1ccccc1CNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one?
The InChIKey is LUBAPLBZLPUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-28-19-5-3-2-4-17(19)12-24-18-13-25-26(21(27)20(18)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16,24H,6-12H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one has a molecular weight of 399.92 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-[(2-methoxyphenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 7416511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).